{ "property-id" "tag:staff@noreply.openkim.org,2014-04-15:property/structure-orthorhombic-crystal-npt" "instance-id" 1 "space-group" { "source-value" "Pcnb" } "basis-atom-coordinates" { "source-value" [ [ 0.5 0.75 0.852523 ] [ 0 0.25 0.647477 ] [ 0.5 0.25 0.147477 ] [ 0 0.75 0.352523 ] [ 0 0.5 0 ] [ 0.5 0.5 0.5 ] [ 0.5 0 0.5 ] [ 0 0 0 ] [ 0.888423 0.471499 0.172541 ] [ 0.388423 0.528501 0.327459 ] [ 0.611577 0.971499 0.327459 ] [ 0.111577 0.028501 0.172541 ] [ 0.111577 0.528501 0.827459 ] [ 0.611577 0.471499 0.672541 ] [ 0.388423 0.028501 0.672541 ] [ 0.888423 0.971499 0.827459 ] [ 0.794037 0.904248 0.56284 ] [ 0.294037 0.095752 0.93716 ] [ 0.705963 0.404248 0.93716 ] [ 0.205963 0.595752 0.56284 ] [ 0.205963 0.095752 0.43716 ] [ 0.705963 0.904248 0.06284 ] [ 0.294037 0.595752 0.06284 ] [ 0.794037 0.404248 0.43716 ] ] } "species" { "source-value" [ "Ba" "Ba" "Ba" "Ba" "Pd" "Pd" "Pd" "Pd" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" "Cl" ] } "cauchy-stress" { "source-value" [ 0 0 0 0 0 0 ] "source-unit" "GPa" } "temperature" { "source-value" 0 "source-unit" "K" } "a" { "source-value" 7.001288 "source-unit" "angstrom" } "b" { "source-value" 7.75587703 "source-unit" "angstrom" } "c" { "source-value" 12.68317294 "source-unit" "angstrom" } }